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CHEBI:230322 - Cholylcitrulline

ChEBI IDCHEBI:230322
ChEBI NameCholylcitrulline
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H51N3O7
Net Charge0
Average Mass565.752
Monoisotopic Mass565.37270
SMILESCC(CCC(=O)NC(CCCNC(N)=O)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C
InChIInChI=1S/C30H51N3O7/c1-16(6-9-25(37)33-22(27(38)39)5-4-12-32-28(31)40)19-7-8-20-26-21(15-24(36)30(19,20)3)29(2)11-10-18(34)13-17(29)14-23(26)35/h16-24,26,34-36H,4-15H2,1-3H3,(H,33,37)(H,38,39)(H3,31,32,40)
InChIKeyRTDQSSMYUXUAHN-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
Cholylcitrulline (CHEBI:230322) is a bile acid glycine conjugate (CHEBI:36255)
IUPAC Name 
5-(carbamoylamino)-2-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]pentanoic acid
Manual XrefsDatabases
HMDB0242383HMDB